6-methyl-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 390119
• 分子式: C15H19N7O
• 平均质量: 313.35766
• 单一同位素质量: 313.16510826
• SMILES: c12c(C(=O)NC(c3n(cnn3)C(C)C)C)cnn1cc(cn2)C
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)NC(c1nncn1C(C)C)C
• InChI: InChI=1S/C15H19N7O/c1-9(2)21-8-17-20-13(21)11(4)19-15(23)12-6-18-22-7-10(3)5-16-14(12)22/h5-9,11H,1-4H3,(H,19,23)
• InChIKey: OMENAQRBWBNAGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[1-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.754474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.525142
• LogD (pH = 7.4): 0.52524847
• Log P: 0.52525157
• 摩尔折射率: 98.4585 cm^3
• 极化性: 31.696737 Å^3
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.42
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 4